Acid-catalyzed hydrolysis of lignin β-O-4 linkages in ionic liquid solvents: a computational mechanistic study

Computational Investigation of the Pyrolysis Product Selectivity for α-Hydroxy Phenethyl Phenyl Ether and Phenethyl Phenyl Ether: Analysis of Substituent Effects and Reactant Conformer Selection

(2013) Ariana Beste et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Depolymerization of oak wood lignin under mild conditions using the acidic ionic liquid 1-H-3-methylimidazolium chloride as both solvent and catalyst

(2012) Blair J. Cox et al.   BIORESOURCE TECHNOLOGY

Kinetic simulation of the thermal degradation of phenethyl phenyl ether, a model compound for the β-O-4 linkage in lignin

(2012) Ariana Beste et al.   CHEMICAL PHYSICS LETTERS

One-Pot Conversion of Sugars and Lignin in Ionic Liquid and Recycling of Ionic Liquid

(2012) Huaming Yu et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Radical Coupling Reactions in Lignin Synthesis: A Density Functional Theory Study

(2012) Amandeep K. Sangha et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

(2012) Varinia S. Bernales et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational studies on organic reactivity in ionic liquids

(2012) Cinzia Chiappe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prominent Roles of Impurities in Ionic Liquid for Catalytic Conversion of Carbohydrates

(2012) Haibo Zhao et al.   TOPICS IN CATALYSIS

Metal-Free Dehydration of Glucose to 5-(Hydroxymethyl)furfural in Ionic Liquids with Boric Acid as a Promoter

(2011) Tim Ståhlberg et al.   CHEMISTRY-A EUROPEAN JOURNAL

Oxidative Addition of the CαCβ Bond in β-O-4 Linkage of Lignin to Transition Metals Using a Relativistic Pseudopotential-Based ccCA-ONIOM Method

(2011) Gbenga A. Oyedepo et al.   CHEMPHYSCHEM

Computational Study of Bond Dissociation Enthalpies for Substituted β-O-4 Lignin Model Compounds

(2011) Jarod M. Younker et al.   CHEMPHYSCHEM

Ionic Liquids: Past, present and future

(2011) C. Austen Angell et al.   FARADAY DISCUSSIONS

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Study of Bond Dissociation Enthalpies for a Large Range of Native and Modified Lignins

(2011) Seonah Kim et al.   Journal of Physical Chemistry Letters

Theoretical Study of the Remarkably Diverse Linkages in Lignin

(2011) R. Parthasarathi et al.   Journal of Physical Chemistry Letters

Modeling interactions between lignocellulose and ionic liquids using DFT-D

(2011) Benjamin G. Janesko   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Catalytic degradation of lignin model compounds in acidic imidazolium based ionic liquids: Hammett acidity and anion effects

(2011) Blair J. Cox et al.   POLYMER DEGRADATION AND STABILITY

Brønsted acidic ionic liquid as an efficient and recyclable promoter for hydroesterification of olefins catalyzed by a triphenylphosphine–palladium complex

(2010) Jing Yang et al.   CATALYSIS COMMUNICATIONS

Lignin Depolymerization and Conversion: A Review of Thermochemical Methods

(2010) M. P. Pandey et al.   CHEMICAL ENGINEERING & TECHNOLOGY

The Catalytic Valorization of Lignin for the Production of Renewable Chemicals

(2010) Joseph Zakzeski et al.   CHEMICAL REVIEWS

The Effect of Imidazolium Ionic Liquid on the Dehydration of Fructose to 5-Hydroxymethylfurfural, and a Room Temperature Catalytic System

(2010) Linke Lai et al.   ChemSusChem

Cleaving the βO4 Bonds of Lignin Model Compounds in an Acidic Ionic Liquid, 1-H-3-Methylimidazolium Chloride: An Optional Strategy for the Degradation of Lignin

(2010) Songyan Jia et al.   ChemSusChem

Ionic Liquid−Water Mixtures: EnhancedKwfor Efficient Cellulosic Biomass Conversion

(2010) Yuetao Zhang et al.   ENERGY & FUELS

Solubility of Carbohydrates in Ionic Liquids

(2010) Małgorzata Ewa Zakrzewska et al.   ENERGY & FUELS

Decomposition of a phenolic lignin model compound over organic N-bases in an ionic liquid

(2010) Songyan Jia et al.   HOLZFORSCHUNG

Hydrolytic Cleavage of β-O-4 Ether Bonds of Lignin Model Compounds in an Ionic Liquid with Metal Chlorides

(2010) Songyan Jia et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Coordination Properties of Ionic Liquid-Mediated Chromium(II) and Copper(II) Chlorides and Their Complexes with Glucose

(2010) Evgeny A. Pidko et al.   INORGANIC CHEMISTRY

Nature and Kinetic Analysis of Carbon−Carbon Bond Fragmentation Reactions of Cation Radicals Derived from SET-Oxidation of Lignin Model Compounds

(2010) Dae Won Cho et al.   JOURNAL OF ORGANIC CHEMISTRY

Comment on the Correct Use of Continuum Solvent Models

(2010) Junming Ho et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride

(2010) Zhiping Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study

(2010) Ting Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding the Interactions of Cellulose with Ionic Liquids: A Molecular Dynamics Study

(2010) Hanbin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Free-Energy Surfaces for Liquid-Phase Reactions and Their Use To Study the Border Between Concerted and Nonconcerted α,β-Elimination Reactions of Esters and Thioesters

(2010) Yongho Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Revisiting the Mechanism ofβ-O-4 Bond Cleavage during Acidolysis of Lignin. Part 2: Detailed Reaction Mechanism of a Non-Phenolic C6-C2Type Model Compound

(2010) Tomoya Yokoyama et al.   JOURNAL OF WOOD CHEMISTRY AND TECHNOLOGY

Reactions of lignin model compounds in ionic liquids

(2009) Joseph B. Binder et al.   BIOMASS & BIOENERGY

Complete dissolution and partial delignification of wood in the ionic liquid 1-ethyl-3-methylimidazolium acetate

(2009) Ning Sun et al.   GREEN CHEMISTRY

Ab Initio Study of the Diels−Alder Reaction of Cyclopentadiene with Acrolein in a Ionic Liquid by KS-DFT/3D-RISM-KH Theory

(2009) Cinzia Chiappe et al.   Journal of Chemical Theory and Computation

Ab Initio Study of Ionic Liquids by KS-DFT/3D-RISM-KH Theory

(2009) Marco Malvaldi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Theoretical Analysis of a Diels−Alder Reaction in Ionic Liquids

(2009) Seigo Hayaki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simple Chemical Transformation of Lignocellulosic Biomass into Furans for Fuels and Chemicals

(2009) Joseph B. Binder et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ionic liquid-mediated selective extraction of lignin from wood leading to enhanced enzymatic cellulose hydrolysis

(2008) Sang Hyun Lee et al.   BIOTECHNOLOGY AND BIOENGINEERING

Revisiting the mechanism of β-O-4 bond cleavage during acidolysis of lignin. Part 1: Kinetics of the formation of enol ether from non-phenolic C6-C2 type model compounds

(2008) Tomoya Yokoyama et al.   HOLZFORSCHUNG

Solvation of Carbohydrates inN,N′-Dialkylimidazolium Ionic Liquids: A Multinuclear NMR Spectroscopy Study

(2008) Richard C. Remsing et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Applications of ionic liquids in the chemical industry

(2007) Natalia V. Plechkova et al.   CHEMICAL SOCIETY REVIEWS

DFT modeling of reactivity in an ionic liquid: How many ion pairs?

(2007) Fabienne Bessac et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY